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

Data quality metrics extracted from 8w75.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": "059964f0e102eef00b6ef5077c9a3ff7",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 100.115,
    "b": 103.178,
    "c": 102.538,
    "alpha": 90.00,
    "beta": 108.61,
    "gamma": 90.00
  },
  "wavelengths": [0.97850],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,2.847],
    "number_observations_unique": 45678,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.128
      },
      {
        "type": "R(meas)",
        "value": 0.139
      },
      {
        "type": "R(pim)",
        "value": 0.053
      },
      {
        "type": "I/SigI",
        "value": 4.5
      },
      {
        "type": "Completeness",
        "value": 98.4
      },
      {
        "type": "Redundancy",
        "value": 6.7
      },
      {
        "type": "CC(1/2)",
        "value": 0.992
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.90,2.85],
      "number_observations_unique": 2075,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.234
        },
        {
          "type": "R(meas)",
          "value": 1.347
        },
        {
          "type": "R(pim)",
          "value": 0.530
        },
        {
          "type": "Completeness",
          "value": 89.9
        },
        {
          "type": "Redundancy",
          "value": 5.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.603
        }
      ]
    },
    {
      "resolution_limits": [2.95,2.90],
      "number_observations_unique": 2187,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.103
        },
        {
          "type": "R(meas)",
          "value": 1.201
        },
        {
          "type": "R(pim)",
          "value": 0.467
        },
        {
          "type": "Completeness",
          "value": 95.2
        },
        {
          "type": "Redundancy",
          "value": 6.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.735
        }
      ]
    },
    {
      "resolution_limits": [3.01,2.95],
      "number_observations_unique": 2270,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.972
        },
        {
          "type": "R(meas)",
          "value": 1.055
        },
        {
          "type": "R(pim)",
          "value": 0.405
        },
        {
          "type": "Completeness",
          "value": 98.4
        },
        {
          "type": "Redundancy",
          "value": 6.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.793
        }
      ]
    },
    {
      "resolution_limits": [3.07,3.01],
      "number_observations_unique": 2290,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.822
        },
        {
          "type": "R(meas)",
          "value": 0.891
        },
        {
          "type": "R(pim)",
          "value": 0.339
        },
        {
          "type": "Completeness",
          "value": 99.4
        },
        {
          "type": "Redundancy",
          "value": 6.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.833
        }
      ]
    },
    {
      "resolution_limits": [3.14,3.07],
      "number_observations_unique": 2324,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.741
        },
        {
          "type": "R(meas)",
          "value": 0.802
        },
        {
          "type": "R(pim)",
          "value": 0.304
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 6.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.870
        }
      ]
    },
    {
      "resolution_limits": [3.21,3.14],
      "number_observations_unique": 2289,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.610
        },
        {
          "type": "R(meas)",
          "value": 0.660
        },
        {
          "type": "R(pim)",
          "value": 0.249
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 6.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.896
        }
      ]
    },
    {
      "resolution_limits": [3.29,3.21],
      "number_observations_unique": 2280,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.514
        },
        {
          "type": "R(meas)",
          "value": 0.556
        },
        {
          "type": "R(pim)",
          "value": 0.211
        },
        {
          "type": "Completeness",
          "value": 99.1
        },
        {
          "type": "Redundancy",
          "value": 6.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.939
        }
      ]
    },
    {
      "resolution_limits": [3.38,3.29],
      "number_observations_unique": 2264,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.425
        },
        {
          "type": "R(meas)",
          "value": 0.460
        },
        {
          "type": "R(pim)",
          "value": 0.175
        },
        {
          "type": "Completeness",
          "value": 98.7
        },
        {
          "type": "Redundancy",
          "value": 6.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.940
        }
      ]
    },
    {
      "resolution_limits": [3.48,3.38],
      "number_observations_unique": 2266,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.355
        },
        {
          "type": "R(meas)",
          "value": 0.388
        },
        {
          "type": "R(pim)",
          "value": 0.152
        },
        {
          "type": "Completeness",
          "value": 97.0
        },
        {
          "type": "Redundancy",
          "value": 6.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.951
        }
      ]
    },
    {
      "resolution_limits": [3.59,3.48],
      "number_observations_unique": 2308,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.271
        },
        {
          "type": "R(meas)",
          "value": 0.293
        },
        {
          "type": "R(pim)",
          "value": 0.110
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 7.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [3.72,3.59],
      "number_observations_unique": 2311,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.219
        },
        {
          "type": "R(meas)",
          "value": 0.237
        },
        {
          "type": "R(pim)",
          "value": 0.088
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 7.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [3.87,3.72],
      "number_observations_unique": 2292,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.181
        },
        {
          "type": "R(meas)",
          "value": 0.195
        },
        {
          "type": "R(pim)",
          "value": 0.073
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 7.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [4.04,3.87],
      "number_observations_unique": 2312,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "R(meas)",
          "value": 0.147
        },
        {
          "type": "R(pim)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 99.7
        },
        {
          "type": "Redundancy",
          "value": 7.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [4.26,4.04],
      "number_observations_unique": 2301,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "R(meas)",
          "value": 0.120
        },
        {
          "type": "R(pim)",
          "value": 0.045
        },
        {
          "type": "Completeness",
          "value": 99.1
        },
        {
          "type": "Redundancy",
          "value": 6.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [4.52,4.26],
      "number_observations_unique": 2277,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "R(meas)",
          "value": 0.102
        },
        {
          "type": "R(pim)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 97.9
        },
        {
          "type": "Redundancy",
          "value": 6.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [4.87,4.52],
      "number_observations_unique": 2306,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "R(meas)",
          "value": 0.089
        },
        {
          "type": "R(pim)",
          "value": 0.033
        },
        {
          "type": "Completeness",
          "value": 99.0
        },
        {
          "type": "Redundancy",
          "value": 6.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [5.36,4.87],
      "number_observations_unique": 2320,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "R(meas)",
          "value": 0.083
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 7.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [6.14,5.36],
      "number_observations_unique": 2307,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "R(meas)",
          "value": 0.076
        },
        {
          "type": "R(pim)",
          "value": 0.029
        },
        {
          "type": "Completeness",
          "value": 99.4
        },
        {
          "type": "Redundancy",
          "value": 7.0
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [7.73,6.14],
      "number_observations_unique": 2329,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "R(pim)",
          "value": 0.022
        },
        {
          "type": "Completeness",
          "value": 98.6
        },
        {
          "type": "Redundancy",
          "value": 6.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [50.00,7.73],
      "number_observations_unique": 2370,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "R(pim)",
          "value": 0.015
        },
        {
          "type": "Completeness",
          "value": 98.6
        },
        {
          "type": "Redundancy",
          "value": 6.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.950
High resolution limit [Å]	2.847	7.730	2.900
R(merge)	0.1280	0.0360	1.1030
R(meas)	0.1390	0.0390	1.2010
R(pim)	0.0530	0.0150	0.4670
CC(1/2)	0.992	0.999	0.735
Completeness [%]	98.4	98.6	95.2
Multiplicity	6.7	6.6	6.0

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	7.730	0.0360	0.0390	0.0150	0.999	98.6	6.6
7.730	-	6.140	0.0530	0.0570	0.0220	0.998	98.6	6.6
6.140	-	5.360	0.0710	0.0760	0.0290	0.997	99.4	7.0
5.360	-	4.870	0.0770	0.0830	0.0310	0.996	99.8	7.1
4.870	-	4.520	0.0820	0.0890	0.0330	0.996	99.0	6.9
4.520	-	4.260	0.0940	0.1020	0.0390	0.994	97.9	6.5
4.260	-	4.040	0.1110	0.1200	0.0450	0.993	99.1	6.9
4.040	-	3.870	0.1360	0.1470	0.0550	0.992	99.7	7.0
3.870	-	3.720	0.1810	0.1950	0.0730	0.987	99.7	7.1
3.720	-	3.590	0.2190	0.2370	0.0880	0.983	99.7	7.1
3.590	-	3.480	0.2710	0.2930	0.1100	0.982	99.8	7.0
3.480	-	3.380	0.3550	0.3880	0.1520	0.951	97.0	6.2
3.380	-	3.290	0.4250	0.4600	0.1750	0.940	98.7	6.7
3.290	-	3.210	0.5140	0.5560	0.2110	0.939	99.1	6.8
3.210	-	3.140	0.6100	0.6600	0.2490	0.896	99.5	6.9
3.140	-	3.070	0.7410	0.8020	0.3040	0.870	99.5	6.8
3.070	-	3.010	0.8220	0.8910	0.3390	0.833	99.4	6.7
3.010	-	2.950	0.9720	1.0550	0.4050	0.793	98.4	6.3
2.950	-	2.900	1.1030	1.2010	0.4670	0.735	95.2	6.0
2.900	-	2.850	1.2340	1.3470	0.5300	0.603	89.9	5.7