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

Data quality metrics extracted from 6lnm.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": "c481db9d6ff3a7b1790d1cb3bbc55a91",
  "space_group_name": "P 31",
  "unit_cell": {
    "a": 151.417,
    "b": 151.417,
    "c": 49.455,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97853],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.400],
    "number_observations": 454664,
    "number_observations_unique": 49568,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.167
      },
      {
        "type": "R(meas)",
        "value": 0.178
      },
      {
        "type": "R(pim)",
        "value": 0.058
      },
      {
        "type": "I/SigI",
        "value": 3.400
      },
      {
        "type": "Completeness",
        "value": 99.500
      },
      {
        "type": "Redundancy",
        "value": 9.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.440,2.400],
      "number_observations_unique": 2468,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.992
        },
        {
          "type": "R(meas)",
          "value": 1.057
        },
        {
          "type": "R(pim)",
          "value": 0.358
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 8.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.546
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.440],
      "number_observations_unique": 2505,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.866
        },
        {
          "type": "R(meas)",
          "value": 0.921
        },
        {
          "type": "R(pim)",
          "value": 0.310
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 8.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.614
        }
      ]
    },
    {
      "resolution_limits": [2.530,2.490],
      "number_observations_unique": 2427,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.818
        },
        {
          "type": "R(meas)",
          "value": 0.871
        },
        {
          "type": "R(pim)",
          "value": 0.293
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 8.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.659
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.530],
      "number_observations_unique": 2491,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.737
        },
        {
          "type": "R(meas)",
          "value": 0.784
        },
        {
          "type": "R(pim)",
          "value": 0.264
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 8.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.660
        }
      ]
    },
    {
      "resolution_limits": [2.640,2.590],
      "number_observations_unique": 2466,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.659
        },
        {
          "type": "R(meas)",
          "value": 0.702
        },
        {
          "type": "R(pim)",
          "value": 0.237
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 8.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.739
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.640],
      "number_observations_unique": 2501,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.567
        },
        {
          "type": "R(meas)",
          "value": 0.605
        },
        {
          "type": "R(pim)",
          "value": 0.207
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 8.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.749
        }
      ]
    },
    {
      "resolution_limits": [2.770,2.700],
      "number_observations_unique": 2444,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.476
        },
        {
          "type": "R(meas)",
          "value": 0.510
        },
        {
          "type": "R(pim)",
          "value": 0.181
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 7.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.813
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.770],
      "number_observations_unique": 2452,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.384
        },
        {
          "type": "R(meas)",
          "value": 0.410
        },
        {
          "type": "R(pim)",
          "value": 0.143
        },
        {
          "type": "Completeness",
          "value": 98.600
        },
        {
          "type": "Redundancy",
          "value": 8.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.884
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.850],
      "number_observations_unique": 2497,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.350
        },
        {
          "type": "R(meas)",
          "value": 0.372
        },
        {
          "type": "R(pim)",
          "value": 0.123
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 9.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.907
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.930],
      "number_observations_unique": 2458,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.324
        },
        {
          "type": "R(meas)",
          "value": 0.343
        },
        {
          "type": "R(pim)",
          "value": 0.111
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 9.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.935
        }
      ]
    },
    {
      "resolution_limits": [3.130,3.020],
      "number_observations_unique": 2490,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.269
        },
        {
          "type": "R(meas)",
          "value": 0.285
        },
        {
          "type": "R(pim)",
          "value": 0.092
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 9.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.943
        }
      ]
    },
    {
      "resolution_limits": [3.260,3.130],
      "number_observations_unique": 2473,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.217
        },
        {
          "type": "R(meas)",
          "value": 0.230
        },
        {
          "type": "R(pim)",
          "value": 0.074
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 9.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.963
        }
      ]
    },
    {
      "resolution_limits": [3.410,3.260],
      "number_observations_unique": 2479,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.186
        },
        {
          "type": "R(meas)",
          "value": 0.197
        },
        {
          "type": "R(pim)",
          "value": 0.064
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 9.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [3.580,3.410],
      "number_observations_unique": 2478,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.156
        },
        {
          "type": "R(meas)",
          "value": 0.165
        },
        {
          "type": "R(pim)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 9.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [3.810,3.580],
      "number_observations_unique": 2521,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.125
        },
        {
          "type": "R(meas)",
          "value": 0.132
        },
        {
          "type": "R(pim)",
          "value": 0.043
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 9.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [4.100,3.810],
      "number_observations_unique": 2491,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "R(meas)",
          "value": 0.101
        },
        {
          "type": "R(pim)",
          "value": 0.034
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 8.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [4.520,4.100],
      "number_observations_unique": 2475,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "R(meas)",
          "value": 0.086
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 10.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [5.170,4.520],
      "number_observations_unique": 2473,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "R(meas)",
          "value": 0.079
        },
        {
          "type": "R(pim)",
          "value": 0.024
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [6.510,5.170],
      "number_observations_unique": 2484,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "R(meas)",
          "value": 0.084
        },
        {
          "type": "R(pim)",
          "value": 0.026
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 10.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.510],
      "number_observations_unique": 2495,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.056
        },
        {
          "type": "R(meas)",
          "value": 0.059
        },
        {
          "type": "R(pim)",
          "value": 0.018
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 10.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}

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)	0.1670	0.0560	0.8660
R(meas)	0.1780	0.0590	0.9210
R(pim)	0.0580	0.0180	0.3100
CC(1/2)	-	0.998	0.614
Completeness [%]	99.5	99.4	99.1
Multiplicity	9.2	10.0	8.7

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	0.0560	0.0590	0.0180	0.998	99.4	10.0
6.510	-	5.170	0.0800	0.0840	0.0260	0.996	100.0	10.5
5.170	-	4.520	0.0750	0.0790	0.0240	0.996	100.0	10.8
4.520	-	4.100	0.0820	0.0860	0.0270	0.994	99.9	10.3
4.100	-	3.810	0.0950	0.1010	0.0340	0.987	99.6	8.5
3.810	-	3.580	0.1250	0.1320	0.0430	0.988	99.9	9.5
3.580	-	3.410	0.1560	0.1650	0.0530	0.982	99.8	9.6
3.410	-	3.260	0.1860	0.1970	0.0640	0.974	99.6	9.3
3.260	-	3.130	0.2170	0.2300	0.0740	0.963	99.6	9.4
3.130	-	3.020	0.2690	0.2850	0.0920	0.943	99.7	9.4
3.020	-	2.930	0.3240	0.3430	0.1110	0.935	99.5	9.5
2.930	-	2.850	0.3500	0.3720	0.1230	0.907	99.5	9.0
2.850	-	2.770	0.3840	0.4100	0.1430	0.884	98.6	8.0
2.770	-	2.700	0.4760	0.5100	0.1810	0.813	98.4	7.7
2.700	-	2.640	0.5670	0.6050	0.2070	0.749	99.4	8.5
2.640	-	2.590	0.6590	0.7020	0.2370	0.739	99.6	8.7
2.590	-	2.530	0.7370	0.7840	0.2640	0.660	99.3	8.7
2.530	-	2.490	0.8180	0.8710	0.2930	0.659	99.8	8.8
2.490	-	2.440	0.8660	0.9210	0.3100	0.614	99.1	8.7
2.440	-	2.400	0.9920	1.0570	0.3580	0.546	99.3	8.6