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

Data quality metrics extracted from 8t9v.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": "2b30470b908ccc69b2203ba883d54b82",
  "space_group_name": "P 63 2 2",
  "unit_cell": {
    "a": 169.078,
    "b": 169.078,
    "c": 54.772,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,1.945],
    "number_observations_unique": 34295,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.14
      },
      {
        "type": "I/SigI",
        "value": 4.2
      },
      {
        "type": "Completeness",
        "value": 100.0
      },
      {
        "type": "Redundancy",
        "value": 20.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.98,1.95],
      "number_observations_unique": 1684,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 3.665
        },
        {
          "type": "R(meas)",
          "value": 3.755
        },
        {
          "type": "R(pim)",
          "value": 0.808
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 21.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.528
        }
      ]
    },
    {
      "resolution_limits": [2.02,1.98],
      "number_observations_unique": 1681,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 3.223
        },
        {
          "type": "R(meas)",
          "value": 3.300
        },
        {
          "type": "R(pim)",
          "value": 0.701
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 22.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.642
        }
      ]
    },
    {
      "resolution_limits": [2.06,2.02],
      "number_observations_unique": 1677,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.683
        },
        {
          "type": "R(meas)",
          "value": 2.745
        },
        {
          "type": "R(pim)",
          "value": 0.574
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 22.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.770
        }
      ]
    },
    {
      "resolution_limits": [2.10,2.06],
      "number_observations_unique": 1681,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.230
        },
        {
          "type": "R(meas)",
          "value": 2.281
        },
        {
          "type": "R(pim)",
          "value": 0.472
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 23.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.808
        }
      ]
    },
    {
      "resolution_limits": [2.15,2.10],
      "number_observations_unique": 1690,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.872
        },
        {
          "type": "R(meas)",
          "value": 1.913
        },
        {
          "type": "R(pim)",
          "value": 0.391
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 24.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.871
        }
      ]
    },
    {
      "resolution_limits": [2.20,2.15],
      "number_observations_unique": 1701,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.534
        },
        {
          "type": "R(meas)",
          "value": 1.568
        },
        {
          "type": "R(pim)",
          "value": 0.319
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 24.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.930
        }
      ]
    },
    {
      "resolution_limits": [2.25,2.20],
      "number_observations_unique": 1661,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.217
        },
        {
          "type": "R(meas)",
          "value": 1.244
        },
        {
          "type": "R(pim)",
          "value": 0.255
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 23.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.960
        }
      ]
    },
    {
      "resolution_limits": [2.31,2.25],
      "number_observations_unique": 1700,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.997
        },
        {
          "type": "R(meas)",
          "value": 1.019
        },
        {
          "type": "R(pim)",
          "value": 0.209
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 23.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.972
        }
      ]
    },
    {
      "resolution_limits": [2.38,2.31],
      "number_observations_unique": 1691,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.792
        },
        {
          "type": "R(meas)",
          "value": 0.811
        },
        {
          "type": "R(pim)",
          "value": 0.169
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 23.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [2.46,2.38],
      "number_observations_unique": 1684,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.641
        },
        {
          "type": "R(meas)",
          "value": 0.657
        },
        {
          "type": "R(pim)",
          "value": 0.145
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 20.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [2.54,2.46],
      "number_observations_unique": 1711,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.568
        },
        {
          "type": "R(meas)",
          "value": 0.580
        },
        {
          "type": "R(pim)",
          "value": 0.116
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 24.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.984
        }
      ]
    },
    {
      "resolution_limits": [2.65,2.54],
      "number_observations_unique": 1701,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.436
        },
        {
          "type": "R(meas)",
          "value": 0.445
        },
        {
          "type": "R(pim)",
          "value": 0.086
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 27.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [2.77,2.65],
      "number_observations_unique": 1709,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.336
        },
        {
          "type": "R(meas)",
          "value": 0.343
        },
        {
          "type": "R(pim)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 27.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [2.91,2.77],
      "number_observations_unique": 1712,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.241
        },
        {
          "type": "R(meas)",
          "value": 0.246
        },
        {
          "type": "R(pim)",
          "value": 0.048
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 27.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.10,2.91],
      "number_observations_unique": 1710,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.190
        },
        {
          "type": "R(meas)",
          "value": 0.193
        },
        {
          "type": "R(pim)",
          "value": 0.037
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 27.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.33,3.10],
      "number_observations_unique": 1728,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "R(meas)",
          "value": 0.137
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 28.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [3.67,3.33],
      "number_observations_unique": 1744,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "R(meas)",
          "value": 0.100
        },
        {
          "type": "R(pim)",
          "value": 0.020
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 25.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.20,3.67],
      "number_observations_unique": 1749,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.080
        },
        {
          "type": "R(pim)",
          "value": 0.016
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 30.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [5.29,4.20],
      "number_observations_unique": 1771,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "R(meas)",
          "value": 0.062
        },
        {
          "type": "R(pim)",
          "value": 0.013
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 27.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [50.00,5.29],
      "number_observations_unique": 1910,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.048
        },
        {
          "type": "R(pim)",
          "value": 0.009
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 28.7
        },
        {
          "type": "CC(1/2)",
          "value": 1.000
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.020
High resolution limit [Å]	1.945	5.290	1.980
R(merge)	0.1400	0.0470	3.2230
R(meas)	-	0.0480	3.3000
R(pim)	-	0.0090	0.7010
CC(1/2)	-	1.000	0.642
Completeness [%]	100.0	99.8	100.0
Multiplicity	20.0	28.7	22.3

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	5.290	0.0470	0.0480	0.0090	1.000	99.8	28.7
5.290	-	4.200	0.0610	0.0620	0.0130	0.999	100.0	27.6
4.200	-	3.670	0.0780	0.0800	0.0160	0.999	99.8	30.2
3.670	-	3.330	0.0980	0.1000	0.0200	0.998	99.9	25.7
3.330	-	3.100	0.1340	0.1370	0.0270	0.997	100.0	28.0
3.100	-	2.910	0.1900	0.1930	0.0370	0.997	99.9	27.9
2.910	-	2.770	0.2410	0.2460	0.0480	0.997	100.0	27.4
2.770	-	2.650	0.3360	0.3430	0.0660	0.993	100.0	27.2
2.650	-	2.540	0.4360	0.4450	0.0860	0.989	100.0	27.0
2.540	-	2.460	0.5680	0.5800	0.1160	0.984	100.0	24.9
2.460	-	2.380	0.6410	0.6570	0.1450	0.982	100.0	20.6
2.380	-	2.310	0.7920	0.8110	0.1690	0.981	100.0	23.1
2.310	-	2.250	0.9970	1.0190	0.2090	0.972	100.0	23.8
2.250	-	2.200	1.2170	1.2440	0.2550	0.960	100.0	23.9
2.200	-	2.150	1.5340	1.5680	0.3190	0.930	100.0	24.1
2.150	-	2.100	1.8720	1.9130	0.3910	0.871	100.0	24.0
2.100	-	2.060	2.2300	2.2810	0.4720	0.808	100.0	23.4
2.060	-	2.020	2.6830	2.7450	0.5740	0.770	100.0	22.9
2.020	-	1.980	3.2230	3.3000	0.7010	0.642	100.0	22.3
1.980	-	1.950	3.6650	3.7550	0.8080	0.528	100.0	21.6