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

Data quality metrics extracted from 7k13.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": "e51c2a0ddf7c04903f891a6fad1e3b74",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 104.999,
    "b": 150.589,
    "c": 153.661,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97919],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.830],
    "number_observations": 521742,
    "number_observations_unique": 106608,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.112
      },
      {
        "type": "R(meas)",
        "value": 0.125
      },
      {
        "type": "R(pim)",
        "value": 0.056
      },
      {
        "type": "I/SigI",
        "value": 5.400
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 4.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.860,1.830],
      "number_observations_unique": 5227,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.931
        },
        {
          "type": "R(meas)",
          "value": 1.039
        },
        {
          "type": "R(pim)",
          "value": 0.457
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.740
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.860],
      "number_observations_unique": 5262,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.741
        },
        {
          "type": "R(meas)",
          "value": 0.828
        },
        {
          "type": "R(pim)",
          "value": 0.364
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.808
        }
      ]
    },
    {
      "resolution_limits": [1.930,1.900],
      "number_observations_unique": 5302,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.647
        },
        {
          "type": "R(meas)",
          "value": 0.722
        },
        {
          "type": "R(pim)",
          "value": 0.317
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.855
        }
      ]
    },
    {
      "resolution_limits": [1.970,1.930],
      "number_observations_unique": 5297,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.536
        },
        {
          "type": "R(meas)",
          "value": 0.598
        },
        {
          "type": "R(pim)",
          "value": 0.262
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.881
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.970],
      "number_observations_unique": 5292,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.492
        },
        {
          "type": "R(meas)",
          "value": 0.549
        },
        {
          "type": "R(pim)",
          "value": 0.241
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.894
        }
      ]
    },
    {
      "resolution_limits": [2.060,2.010],
      "number_observations_unique": 5323,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.429
        },
        {
          "type": "R(meas)",
          "value": 0.479
        },
        {
          "type": "R(pim)",
          "value": 0.210
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.906
        }
      ]
    },
    {
      "resolution_limits": [2.110,2.060],
      "number_observations_unique": 5286,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.359
        },
        {
          "type": "R(meas)",
          "value": 0.401
        },
        {
          "type": "R(pim)",
          "value": 0.176
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.939
        }
      ]
    },
    {
      "resolution_limits": [2.170,2.110],
      "number_observations_unique": 5306,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.306
        },
        {
          "type": "R(meas)",
          "value": 0.341
        },
        {
          "type": "R(pim)",
          "value": 0.150
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.944
        }
      ]
    },
    {
      "resolution_limits": [2.230,2.170],
      "number_observations_unique": 5366,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.268
        },
        {
          "type": "R(meas)",
          "value": 0.299
        },
        {
          "type": "R(pim)",
          "value": 0.131
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.957
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.230],
      "number_observations_unique": 5294,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.230
        },
        {
          "type": "R(meas)",
          "value": 0.256
        },
        {
          "type": "R(pim)",
          "value": 0.113
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.970
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.310],
      "number_observations_unique": 5322,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.207
        },
        {
          "type": "R(meas)",
          "value": 0.231
        },
        {
          "type": "R(pim)",
          "value": 0.102
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [2.480,2.390],
      "number_observations_unique": 5350,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.190
        },
        {
          "type": "R(meas)",
          "value": 0.212
        },
        {
          "type": "R(pim)",
          "value": 0.093
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [2.600,2.480],
      "number_observations_unique": 5309,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.165
        },
        {
          "type": "R(meas)",
          "value": 0.185
        },
        {
          "type": "R(pim)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.979
        }
      ]
    },
    {
      "resolution_limits": [2.730,2.600],
      "number_observations_unique": 5336,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.148
        },
        {
          "type": "R(meas)",
          "value": 0.165
        },
        {
          "type": "R(pim)",
          "value": 0.073
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.730],
      "number_observations_unique": 5357,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "R(meas)",
          "value": 0.147
        },
        {
          "type": "R(pim)",
          "value": 0.065
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.985
        }
      ]
    },
    {
      "resolution_limits": [3.130,2.900],
      "number_observations_unique": 5354,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "R(meas)",
          "value": 0.129
        },
        {
          "type": "R(pim)",
          "value": 0.058
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [3.440,3.130],
      "number_observations_unique": 5360,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "R(meas)",
          "value": 0.107
        },
        {
          "type": "R(pim)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.990
        }
      ]
    },
    {
      "resolution_limits": [3.940,3.440],
      "number_observations_unique": 5367,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.078
        },
        {
          "type": "R(meas)",
          "value": 0.088
        },
        {
          "type": "R(pim)",
          "value": 0.040
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 4.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [4.970,3.940],
      "number_observations_unique": 5374,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.065
        },
        {
          "type": "R(pim)",
          "value": 0.030
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 4.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.970],
      "number_observations_unique": 5524,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.050
        },
        {
          "type": "R(pim)",
          "value": 0.023
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 4.800
        },
        {
          "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	1.900
High resolution limit [Å]	1.830	4.970	1.860
R(merge)	0.1120	0.0450	0.7410
R(meas)	0.1250	0.0500	0.8280
R(pim)	0.0560	0.0230	0.3640
CC(1/2)	-	0.997	0.808
Completeness [%]	99.7	98.2	99.4
Multiplicity	4.9	4.8	4.9

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	4.970	0.0450	0.0500	0.0230	0.997	98.2	4.8
4.970	-	3.940	0.0570	0.0650	0.0300	0.994	98.5	4.6
3.940	-	3.440	0.0780	0.0880	0.0400	0.992	99.4	4.7
3.440	-	3.130	0.0950	0.1070	0.0490	0.990	99.7	4.7
3.130	-	2.900	0.1150	0.1290	0.0580	0.987	99.9	4.9
2.900	-	2.730	0.1320	0.1470	0.0650	0.985	100.0	4.9
2.730	-	2.600	0.1480	0.1650	0.0730	0.982	100.0	4.9
2.600	-	2.480	0.1650	0.1850	0.0810	0.979	100.0	5.0
2.480	-	2.390	0.1900	0.2120	0.0930	0.974	100.0	5.0
2.390	-	2.310	0.2070	0.2310	0.1020	0.974	100.0	5.0
2.310	-	2.230	0.2300	0.2560	0.1130	0.970	100.0	5.0
2.230	-	2.170	0.2680	0.2990	0.1310	0.957	100.0	5.0
2.170	-	2.110	0.3060	0.3410	0.1500	0.944	100.0	5.0
2.110	-	2.060	0.3590	0.4010	0.1760	0.939	100.0	5.0
2.060	-	2.010	0.4290	0.4790	0.2100	0.906	100.0	5.0
2.010	-	1.970	0.4920	0.5490	0.2410	0.894	100.0	5.0
1.970	-	1.930	0.5360	0.5980	0.2620	0.881	100.0	5.0
1.930	-	1.900	0.6470	0.7220	0.3170	0.855	99.9	4.9
1.900	-	1.860	0.7410	0.8280	0.3640	0.808	99.4	4.9
1.860	-	1.830	0.9310	1.0390	0.4570	0.740	98.8	4.8