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

Data quality metrics extracted from 6ocd.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": "26205bb53019e71c38637a327220ec54",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 57.937,
    "b": 78.605,
    "c": 103.890,
    "alpha": 90.00,
    "beta": 96.46,
    "gamma": 90.00
  },
  "wavelengths": [0.97900],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.100],
    "number_observations": 193078,
    "number_observations_unique": 53563,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.124
      },
      {
        "type": "R(meas)",
        "value": 0.145
      },
      {
        "type": "R(pim)",
        "value": 0.076
      },
      {
        "type": "I/SigI",
        "value": 5.700
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 3.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.140,2.100],
      "number_observations_unique": 2622,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.049
        },
        {
          "type": "R(meas)",
          "value": 1.248
        },
        {
          "type": "R(pim)",
          "value": 0.669
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 3.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.518
        }
      ]
    },
    {
      "resolution_limits": [2.180,2.140],
      "number_observations_unique": 2682,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.958
        },
        {
          "type": "R(meas)",
          "value": 1.135
        },
        {
          "type": "R(pim)",
          "value": 0.602
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.495
        }
      ]
    },
    {
      "resolution_limits": [2.220,2.180],
      "number_observations_unique": 2661,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.941
        },
        {
          "type": "R(meas)",
          "value": 1.111
        },
        {
          "type": "R(pim)",
          "value": 0.586
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.542
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.220],
      "number_observations_unique": 2631,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.817
        },
        {
          "type": "R(meas)",
          "value": 0.962
        },
        {
          "type": "R(pim)",
          "value": 0.503
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.663
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.260],
      "number_observations_unique": 2710,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.713
        },
        {
          "type": "R(meas)",
          "value": 0.839
        },
        {
          "type": "R(pim)",
          "value": 0.438
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.681
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.310],
      "number_observations_unique": 2621,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.662
        },
        {
          "type": "R(meas)",
          "value": 0.776
        },
        {
          "type": "R(pim)",
          "value": 0.403
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.752
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.370],
      "number_observations_unique": 2655,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.619
        },
        {
          "type": "R(meas)",
          "value": 0.727
        },
        {
          "type": "R(pim)",
          "value": 0.378
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.744
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.420],
      "number_observations_unique": 2720,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.499
        },
        {
          "type": "R(meas)",
          "value": 0.585
        },
        {
          "type": "R(pim)",
          "value": 0.304
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.825
        }
      ]
    },
    {
      "resolution_limits": [2.560,2.490],
      "number_observations_unique": 2643,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.416
        },
        {
          "type": "R(meas)",
          "value": 0.488
        },
        {
          "type": "R(pim)",
          "value": 0.254
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.866
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.560],
      "number_observations_unique": 2676,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.333
        },
        {
          "type": "R(meas)",
          "value": 0.391
        },
        {
          "type": "R(pim)",
          "value": 0.203
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.920
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.650],
      "number_observations_unique": 2685,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.271
        },
        {
          "type": "R(meas)",
          "value": 0.319
        },
        {
          "type": "R(pim)",
          "value": 0.166
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.942
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.740],
      "number_observations_unique": 2650,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.214
        },
        {
          "type": "R(meas)",
          "value": 0.250
        },
        {
          "type": "R(pim)",
          "value": 0.130
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.963
        }
      ]
    },
    {
      "resolution_limits": [2.980,2.850],
      "number_observations_unique": 2688,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.163
        },
        {
          "type": "R(meas)",
          "value": 0.192
        },
        {
          "type": "R(pim)",
          "value": 0.100
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [3.140,2.980],
      "number_observations_unique": 2683,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.127
        },
        {
          "type": "R(meas)",
          "value": 0.149
        },
        {
          "type": "R(pim)",
          "value": 0.077
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [3.330,3.140],
      "number_observations_unique": 2674,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "R(meas)",
          "value": 0.113
        },
        {
          "type": "R(pim)",
          "value": 0.059
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [3.590,3.330],
      "number_observations_unique": 2694,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "R(meas)",
          "value": 0.090
        },
        {
          "type": "R(pim)",
          "value": 0.047
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [3.950,3.590],
      "number_observations_unique": 2665,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "R(meas)",
          "value": 0.076
        },
        {
          "type": "R(pim)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [4.520,3.950],
      "number_observations_unique": 2708,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.063
        },
        {
          "type": "R(pim)",
          "value": 0.033
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [5.700,4.520],
      "number_observations_unique": 2733,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "R(meas)",
          "value": 0.053
        },
        {
          "type": "R(pim)",
          "value": 0.028
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.700],
      "number_observations_unique": 2762,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.052
        },
        {
          "type": "R(pim)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "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	2.180
High resolution limit [Å]	2.100	5.700	2.140
R(merge)	0.1240	0.0440	0.9580
R(meas)	0.1450	0.0520	1.1350
R(pim)	0.0760	0.0270	0.6020
CC(1/2)	-	0.997	0.495
Completeness [%]	99.7	99.7	99.7
Multiplicity	3.6	3.6	3.4

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	5.700	0.0440	0.0520	0.0270	0.997	99.7	3.6
5.700	-	4.520	0.0450	0.0530	0.0280	0.996	100.0	3.6
4.520	-	3.950	0.0540	0.0630	0.0330	0.995	100.0	3.7
3.950	-	3.590	0.0650	0.0760	0.0390	0.994	99.8	3.7
3.590	-	3.330	0.0770	0.0900	0.0470	0.991	99.8	3.7
3.330	-	3.140	0.0960	0.1130	0.0590	0.989	99.7	3.7
3.140	-	2.980	0.1270	0.1490	0.0770	0.983	99.8	3.7
2.980	-	2.850	0.1630	0.1920	0.1000	0.974	99.8	3.7
2.850	-	2.740	0.2140	0.2500	0.1300	0.963	99.9	3.7
2.740	-	2.650	0.2710	0.3190	0.1660	0.942	99.8	3.6
2.650	-	2.560	0.3330	0.3910	0.2030	0.920	99.9	3.6
2.560	-	2.490	0.4160	0.4880	0.2540	0.866	99.9	3.7
2.490	-	2.420	0.4990	0.5850	0.3040	0.825	100.0	3.6
2.420	-	2.370	0.6190	0.7270	0.3780	0.744	99.8	3.6
2.370	-	2.310	0.6620	0.7760	0.4030	0.752	100.0	3.7
2.310	-	2.260	0.7130	0.8390	0.4380	0.681	99.9	3.6
2.260	-	2.220	0.8170	0.9620	0.5030	0.663	100.0	3.6
2.220	-	2.180	0.9410	1.1110	0.5860	0.542	99.3	3.5
2.180	-	2.140	0.9580	1.1350	0.6020	0.495	99.7	3.4
2.140	-	2.100	1.0490	1.2480	0.6690	0.518	97.7	3.2