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

Data quality metrics extracted from 6lre.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": "cfa9520e42c5892b20e5e97c5286c8ce",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 213.607,
    "b": 47.536,
    "c": 87.758,
    "alpha": 90.00,
    "beta": 113.72,
    "gamma": 90.00
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.500],
    "number_observations": 143068,
    "number_observations_unique": 28415,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.143
      },
      {
        "type": "R(meas)",
        "value": 0.160
      },
      {
        "type": "R(pim)",
        "value": 0.070
      },
      {
        "type": "I/SigI",
        "value": 6.600
      },
      {
        "type": "Completeness",
        "value": 99.400
      },
      {
        "type": "Redundancy",
        "value": 5.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.540,2.500],
      "number_observations_unique": 1383,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.116
        },
        {
          "type": "R(meas)",
          "value": 1.259
        },
        {
          "type": "R(pim)",
          "value": 0.570
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 4.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.528
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.540],
      "number_observations_unique": 1400,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.004
        },
        {
          "type": "R(meas)",
          "value": 1.135
        },
        {
          "type": "R(pim)",
          "value": 0.515
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 4.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.488
        }
      ]
    },
    {
      "resolution_limits": [2.640,2.590],
      "number_observations_unique": 1437,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.876
        },
        {
          "type": "R(meas)",
          "value": 0.994
        },
        {
          "type": "R(pim)",
          "value": 0.461
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 4.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.514
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.640],
      "number_observations_unique": 1388,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.737
        },
        {
          "type": "R(meas)",
          "value": 0.832
        },
        {
          "type": "R(pim)",
          "value": 0.379
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 4.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.638
        }
      ]
    },
    {
      "resolution_limits": [2.750,2.690],
      "number_observations_unique": 1381,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.712
        },
        {
          "type": "R(meas)",
          "value": 0.799
        },
        {
          "type": "R(pim)",
          "value": 0.357
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 4.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.790
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.750],
      "number_observations_unique": 1410,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.632
        },
        {
          "type": "R(meas)",
          "value": 0.704
        },
        {
          "type": "R(pim)",
          "value": 0.305
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.542
        }
      ]
    },
    {
      "resolution_limits": [2.890,2.820],
      "number_observations_unique": 1396,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.567
        },
        {
          "type": "R(meas)",
          "value": 0.632
        },
        {
          "type": "R(pim)",
          "value": 0.272
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.789
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.890],
      "number_observations_unique": 1426,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.502
        },
        {
          "type": "R(meas)",
          "value": 0.560
        },
        {
          "type": "R(pim)",
          "value": 0.241
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.889
        }
      ]
    },
    {
      "resolution_limits": [3.050,2.960],
      "number_observations_unique": 1404,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.427
        },
        {
          "type": "R(meas)",
          "value": 0.476
        },
        {
          "type": "R(pim)",
          "value": 0.205
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.906
        }
      ]
    },
    {
      "resolution_limits": [3.150,3.050],
      "number_observations_unique": 1455,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.365
        },
        {
          "type": "R(meas)",
          "value": 0.407
        },
        {
          "type": "R(pim)",
          "value": 0.175
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 5.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.889
        }
      ]
    },
    {
      "resolution_limits": [3.260,3.150],
      "number_observations_unique": 1383,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.356
        },
        {
          "type": "R(meas)",
          "value": 0.398
        },
        {
          "type": "R(pim)",
          "value": 0.172
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.910
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.260],
      "number_observations_unique": 1437,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.287
        },
        {
          "type": "R(meas)",
          "value": 0.321
        },
        {
          "type": "R(pim)",
          "value": 0.141
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.929
        }
      ]
    },
    {
      "resolution_limits": [3.550,3.390],
      "number_observations_unique": 1412,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.228
        },
        {
          "type": "R(meas)",
          "value": 0.257
        },
        {
          "type": "R(pim)",
          "value": 0.115
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.947
        }
      ]
    },
    {
      "resolution_limits": [3.730,3.550],
      "number_observations_unique": 1432,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.188
        },
        {
          "type": "R(meas)",
          "value": 0.210
        },
        {
          "type": "R(pim)",
          "value": 0.090
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.958
        }
      ]
    },
    {
      "resolution_limits": [3.970,3.730],
      "number_observations_unique": 1434,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.142
        },
        {
          "type": "R(meas)",
          "value": 0.157
        },
        {
          "type": "R(pim)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [4.270,3.970],
      "number_observations_unique": 1415,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "R(meas)",
          "value": 0.120
        },
        {
          "type": "R(pim)",
          "value": 0.051
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [4.700,4.270],
      "number_observations_unique": 1439,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "R(meas)",
          "value": 0.096
        },
        {
          "type": "R(pim)",
          "value": 0.042
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [5.380,4.700],
      "number_observations_unique": 1447,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "R(meas)",
          "value": 0.087
        },
        {
          "type": "R(pim)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [6.780,5.380],
      "number_observations_unique": 1458,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "R(meas)",
          "value": 0.088
        },
        {
          "type": "R(pim)",
          "value": 0.037
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.780],
      "number_observations_unique": 1478,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 97.600
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "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	2.590
High resolution limit [Å]	2.500	6.780	2.540
R(merge)	0.1430	0.0550	1.0040
R(meas)	0.1600	0.0610	1.1350
R(pim)	0.0700	0.0270	0.5150
CC(1/2)	-	0.995	0.488
Completeness [%]	99.4	97.6	99.5
Multiplicity	5.0	5.0	4.7

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	6.780	0.0550	0.0610	0.0270	0.995	97.6	5.0
6.780	-	5.380	0.0790	0.0880	0.0370	0.990	99.3	5.4
5.380	-	4.700	0.0770	0.0870	0.0390	0.986	99.8	4.8
4.700	-	4.270	0.0860	0.0960	0.0420	0.989	99.9	5.2
4.270	-	3.970	0.1080	0.1200	0.0510	0.986	99.7	5.4
3.970	-	3.730	0.1420	0.1570	0.0670	0.988	99.2	5.5
3.730	-	3.550	0.1880	0.2100	0.0900	0.958	99.7	5.2
3.550	-	3.390	0.2280	0.2570	0.1150	0.947	99.8	4.9
3.390	-	3.260	0.2870	0.3210	0.1410	0.929	99.9	5.0
3.260	-	3.150	0.3560	0.3980	0.1720	0.910	99.9	5.2
3.150	-	3.050	0.3650	0.4070	0.1750	0.889	99.8	5.2
3.050	-	2.960	0.4270	0.4760	0.2050	0.906	99.6	5.2
2.960	-	2.890	0.5020	0.5600	0.2410	0.889	99.9	5.2
2.890	-	2.820	0.5670	0.6320	0.2720	0.789	99.7	5.3
2.820	-	2.750	0.6320	0.7040	0.3050	0.542	99.8	5.0
2.750	-	2.690	0.7120	0.7990	0.3570	0.790	97.8	4.7
2.690	-	2.640	0.7370	0.8320	0.3790	0.638	98.9	4.5
2.640	-	2.590	0.8760	0.9940	0.4610	0.514	99.3	4.4
2.590	-	2.540	1.0040	1.1350	0.5150	0.488	99.5	4.7
2.540	-	2.500	1.1160	1.2590	0.5700	0.528	99.6	4.6