Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 7u91.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data

{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "49a8d4bfa2441c9e9785f84cbdc62694",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 105.628,
    "b": 105.628,
    "c": 159.585,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97946],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.400],
    "number_observations": 827080,
    "number_observations_unique": 35946,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.308
      },
      {
        "type": "R(meas)",
        "value": 0.315
      },
      {
        "type": "R(pim)",
        "value": 0.064
      },
      {
        "type": "I/SigI",
        "value": 3.000
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 23.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.440,2.400],
      "number_observations_unique": 1733,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.688
        },
        {
          "type": "R(meas)",
          "value": 2.818
        },
        {
          "type": "R(pim)",
          "value": 0.826
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 11.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.338
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.440],
      "number_observations_unique": 1768,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.622
        },
        {
          "type": "R(meas)",
          "value": 2.724
        },
        {
          "type": "R(pim)",
          "value": 0.727
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 13.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.332
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.490],
      "number_observations_unique": 1750,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.714
        },
        {
          "type": "R(meas)",
          "value": 2.801
        },
        {
          "type": "R(pim)",
          "value": 0.687
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 16.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.451
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.530],
      "number_observations_unique": 1771,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.478
        },
        {
          "type": "R(meas)",
          "value": 2.545
        },
        {
          "type": "R(pim)",
          "value": 0.577
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 19.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.531
        }
      ]
    },
    {
      "resolution_limits": [2.640,2.590],
      "number_observations_unique": 1772,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.263
        },
        {
          "type": "R(meas)",
          "value": 2.318
        },
        {
          "type": "R(pim)",
          "value": 0.500
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 21.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.614
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.640],
      "number_observations_unique": 1768,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.040
        },
        {
          "type": "R(meas)",
          "value": 2.087
        },
        {
          "type": "R(pim)",
          "value": 0.436
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 22.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.701
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.700],
      "number_observations_unique": 1775,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.868
        },
        {
          "type": "R(meas)",
          "value": 1.910
        },
        {
          "type": "R(pim)",
          "value": 0.397
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 22.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.752
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.770],
      "number_observations_unique": 1766,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.751
        },
        {
          "type": "R(meas)",
          "value": 1.792
        },
        {
          "type": "R(pim)",
          "value": 0.372
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 22.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.722
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.850],
      "number_observations_unique": 1780,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.339
        },
        {
          "type": "R(meas)",
          "value": 1.364
        },
        {
          "type": "R(pim)",
          "value": 0.259
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 26.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.885
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.930],
      "number_observations_unique": 1783,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.074
        },
        {
          "type": "R(meas)",
          "value": 1.094
        },
        {
          "type": "R(pim)",
          "value": 0.208
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 26.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.923
        }
      ]
    },
    {
      "resolution_limits": [3.130,3.020],
      "number_observations_unique": 1780,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.888
        },
        {
          "type": "R(meas)",
          "value": 0.905
        },
        {
          "type": "R(pim)",
          "value": 0.172
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 26.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.934
        }
      ]
    },
    {
      "resolution_limits": [3.260,3.130],
      "number_observations_unique": 1788,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.671
        },
        {
          "type": "R(meas)",
          "value": 0.684
        },
        {
          "type": "R(pim)",
          "value": 0.131
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 26.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.953
        }
      ]
    },
    {
      "resolution_limits": [3.410,3.260],
      "number_observations_unique": 1799,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.491
        },
        {
          "type": "R(meas)",
          "value": 0.500
        },
        {
          "type": "R(pim)",
          "value": 0.097
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 26.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.410],
      "number_observations_unique": 1787,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.355
        },
        {
          "type": "R(meas)",
          "value": 0.362
        },
        {
          "type": "R(pim)",
          "value": 0.072
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 25.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [3.810,3.580],
      "number_observations_unique": 1786,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.256
        },
        {
          "type": "R(meas)",
          "value": 0.262
        },
        {
          "type": "R(pim)",
          "value": 0.052
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 24.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [4.100,3.810],
      "number_observations_unique": 1813,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.209
        },
        {
          "type": "R(meas)",
          "value": 0.213
        },
        {
          "type": "R(pim)",
          "value": 0.040
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 27.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [4.520,4.100],
      "number_observations_unique": 1830,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.158
        },
        {
          "type": "R(meas)",
          "value": 0.161
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 26.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [5.170,4.520],
      "number_observations_unique": 1846,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.133
        },
        {
          "type": "R(meas)",
          "value": 0.136
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 25.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [6.510,5.170],
      "number_observations_unique": 1857,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "R(meas)",
          "value": 0.132
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 24.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.510],
      "number_observations_unique": 1994,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "R(meas)",
          "value": 0.076
        },
        {
          "type": "R(pim)",
          "value": 0.015
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 24.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}

Table 1 generated from MXLIMS-JSON (via JavaScript):

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.490
High resolution limit [Å]	2.400	6.510	2.440
R(merge)	0.3080	0.0740	2.6220
R(meas)	0.3150	0.0760	2.7240
R(pim)	0.0640	0.0150	0.7270
CC(1/2)	-	0.995	0.332
Completeness [%]	99.7	99.0	99.4
Multiplicity	23.0	24.0	13.7

Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	6.510	0.0740	0.0760	0.0150	0.995	99.0	24.0
6.510	-	5.170	0.1290	0.1320	0.0260	0.997	99.0	24.8
5.170	-	4.520	0.1330	0.1360	0.0260	0.997	100.0	25.3
4.520	-	4.100	0.1580	0.1610	0.0310	0.996	100.0	26.6
4.100	-	3.810	0.2090	0.2130	0.0400	0.993	100.0	27.1
3.810	-	3.580	0.2560	0.2620	0.0520	0.987	98.7	24.5
3.580	-	3.410	0.3550	0.3620	0.0720	0.981	100.0	25.1
3.410	-	3.260	0.4910	0.5000	0.0970	0.975	100.0	26.2
3.260	-	3.130	0.6710	0.6840	0.1310	0.953	99.9	26.4
3.130	-	3.020	0.8880	0.9050	0.1720	0.934	99.8	26.6
3.020	-	2.930	1.0740	1.0940	0.2080	0.923	99.9	26.7
2.930	-	2.850	1.3390	1.3640	0.2590	0.885	99.9	26.8
2.850	-	2.770	1.7510	1.7920	0.3720	0.722	99.5	22.5
2.770	-	2.700	1.8680	1.9100	0.3970	0.752	99.9	22.7
2.700	-	2.640	2.0400	2.0870	0.4360	0.701	99.9	22.5
2.640	-	2.590	2.2630	2.3180	0.5000	0.614	99.9	21.1
2.590	-	2.530	2.4780	2.5450	0.5770	0.531	99.9	19.1
2.530	-	2.490	2.7140	2.8010	0.6870	0.451	99.7	16.3
2.490	-	2.440	2.6220	2.7240	0.7270	0.332	99.4	13.7
2.440	-	2.400	2.6880	2.8180	0.8260	0.338	99.5	11.3