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

Data quality metrics extracted from 8h0o.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": "823d8ac3b09d46611522e82e293c218d",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 182.441,
    "b": 38.326,
    "c": 95.039,
    "alpha": 90.0,
    "beta": 105.1,
    "gamma": 90.0
  },
  "wavelengths": [0.97850],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.479],
    "number_observations_unique": 21103,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.090
      },
      {
        "type": "R(meas)",
        "value": 0.102
      },
      {
        "type": "R(pim)",
        "value": 0.047
      },
      {
        "type": "I/SigI",
        "value": 8.900
      },
      {
        "type": "Completeness",
        "value": 91.700
      },
      {
        "type": "Redundancy",
        "value": 4.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.540,2.500],
      "number_observations_unique": 948,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.324
        },
        {
          "type": "R(meas)",
          "value": 0.364
        },
        {
          "type": "R(pim)",
          "value": 0.160
        },
        {
          "type": "Completeness",
          "value": 83.400
        },
        {
          "type": "Redundancy",
          "value": 4.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.938
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.540],
      "number_observations_unique": 1133,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.330
        },
        {
          "type": "R(meas)",
          "value": 0.365
        },
        {
          "type": "R(pim)",
          "value": 0.152
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.956
        }
      ]
    },
    {
      "resolution_limits": [2.640,2.590],
      "number_observations_unique": 1098,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.302
        },
        {
          "type": "R(meas)",
          "value": 0.333
        },
        {
          "type": "R(pim)",
          "value": 0.138
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 5.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.964
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.640],
      "number_observations_unique": 1130,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.296
        },
        {
          "type": "R(meas)",
          "value": 0.327
        },
        {
          "type": "R(pim)",
          "value": 0.136
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [2.750,2.690],
      "number_observations_unique": 1121,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.259
        },
        {
          "type": "R(meas)",
          "value": 0.288
        },
        {
          "type": "R(pim)",
          "value": 0.122
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 5.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.750],
      "number_observations_unique": 1088,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.238
        },
        {
          "type": "R(meas)",
          "value": 0.265
        },
        {
          "type": "R(pim)",
          "value": 0.114
        },
        {
          "type": "Completeness",
          "value": 96.700
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [2.890,2.820],
      "number_observations_unique": 1101,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.226
        },
        {
          "type": "R(meas)",
          "value": 0.252
        },
        {
          "type": "R(pim)",
          "value": 0.109
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 5.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.890],
      "number_observations_unique": 1124,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.207
        },
        {
          "type": "R(meas)",
          "value": 0.232
        },
        {
          "type": "R(pim)",
          "value": 0.101
        },
        {
          "type": "Completeness",
          "value": 96.200
        },
        {
          "type": "Redundancy",
          "value": 5.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [3.050,2.960],
      "number_observations_unique": 1075,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.184
        },
        {
          "type": "R(meas)",
          "value": 0.207
        },
        {
          "type": "R(pim)",
          "value": 0.092
        },
        {
          "type": "Completeness",
          "value": 96.000
        },
        {
          "type": "Redundancy",
          "value": 5.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.980
        }
      ]
    },
    {
      "resolution_limits": [3.150,3.050],
      "number_observations_unique": 1073,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.171
        },
        {
          "type": "R(meas)",
          "value": 0.193
        },
        {
          "type": "R(pim)",
          "value": 0.086
        },
        {
          "type": "Completeness",
          "value": 94.300
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [3.260,3.150],
      "number_observations_unique": 1050,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.142
        },
        {
          "type": "R(meas)",
          "value": 0.162
        },
        {
          "type": "R(pim)",
          "value": 0.075
        },
        {
          "type": "Completeness",
          "value": 91.900
        },
        {
          "type": "Redundancy",
          "value": 4.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [3.390,3.260],
      "number_observations_unique": 1052,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.125
        },
        {
          "type": "R(meas)",
          "value": 0.143
        },
        {
          "type": "R(pim)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 90.800
        },
        {
          "type": "Redundancy",
          "value": 4.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [3.550,3.390],
      "number_observations_unique": 1004,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "R(meas)",
          "value": 0.124
        },
        {
          "type": "R(pim)",
          "value": 0.059
        },
        {
          "type": "Completeness",
          "value": 87.700
        },
        {
          "type": "Redundancy",
          "value": 4.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [3.730,3.550],
      "number_observations_unique": 959,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "R(meas)",
          "value": 0.113
        },
        {
          "type": "R(pim)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 84.500
        },
        {
          "type": "Redundancy",
          "value": 4.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [3.970,3.730],
      "number_observations_unique": 966,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "R(meas)",
          "value": 0.096
        },
        {
          "type": "R(pim)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 83.700
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [4.270,3.970],
      "number_observations_unique": 924,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.078
        },
        {
          "type": "R(pim)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 78.200
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [4.700,4.270],
      "number_observations_unique": 942,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.070
        },
        {
          "type": "R(pim)",
          "value": 0.036
        },
        {
          "type": "Completeness",
          "value": 82.700
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [5.380,4.700],
      "number_observations_unique": 1004,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.066
        },
        {
          "type": "R(pim)",
          "value": 0.033
        },
        {
          "type": "Completeness",
          "value": 86.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [6.780,5.380],
      "number_observations_unique": 1122,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "R(meas)",
          "value": 0.066
        },
        {
          "type": "R(pim)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 94.500
        },
        {
          "type": "Redundancy",
          "value": 4.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.780],
      "number_observations_unique": 1189,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "R(pim)",
          "value": 0.024
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 4.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    }
  ]

}

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]	2.479	6.780	2.540
R(merge)	0.0900	0.0460	0.3300
R(meas)	0.1020	0.0530	0.3650
R(pim)	0.0470	0.0240	0.1520
CC(1/2)	-	0.997	0.956
Completeness [%]	91.7	96.1	99.6
Multiplicity	4.8	4.6	5.8

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	0.0460	0.0530	0.0240	0.997	96.1	4.6
6.780	-	5.380	0.0580	0.0660	0.0310	0.994	94.5	4.5
5.380	-	4.700	0.0570	0.0660	0.0330	0.994	86.0	3.7
4.700	-	4.270	0.0590	0.0700	0.0360	0.995	82.7	3.5
4.270	-	3.970	0.0660	0.0780	0.0390	0.994	78.2	3.5
3.970	-	3.730	0.0830	0.0960	0.0470	0.989	83.7	3.9
3.730	-	3.550	0.0980	0.1130	0.0550	0.991	84.5	4.1
3.550	-	3.390	0.1080	0.1240	0.0590	0.989	87.7	4.3
3.390	-	3.260	0.1250	0.1430	0.0660	0.985	90.8	4.5
3.260	-	3.150	0.1420	0.1620	0.0750	0.985	91.9	4.6
3.150	-	3.050	0.1710	0.1930	0.0860	0.982	94.3	5.0
3.050	-	2.960	0.1840	0.2070	0.0920	0.980	96.0	5.2
2.960	-	2.890	0.2070	0.2320	0.1010	0.970	96.2	5.3
2.890	-	2.820	0.2260	0.2520	0.1090	0.966	96.9	5.4
2.820	-	2.750	0.2380	0.2650	0.1140	0.974	96.7	5.5
2.750	-	2.690	0.2590	0.2880	0.1220	0.971	98.0	5.6
2.690	-	2.640	0.2960	0.3270	0.1360	0.966	98.9	5.8
2.640	-	2.590	0.3020	0.3330	0.1380	0.964	99.2	5.9
2.590	-	2.540	0.3300	0.3650	0.1520	0.956	99.6	5.8
2.540	-	2.500	0.3240	0.3640	0.1600	0.938	83.4	4.6