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

Data quality metrics extracted from 6wve.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": "2963d3848d5e335a05a2544063597600",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 104.96,
    "b": 55.30,
    "c": 92.72,
    "alpha": 90.00,
    "beta": 110.91,
    "gamma": 90.00
  },
  "wavelengths": [0.97910],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.4290],
    "number_observations_unique": 18471,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.121
      },
      {
        "type": "R(meas)",
        "value": 0.143
      },
      {
        "type": "R(pim)",
        "value": 0.075
      },
      {
        "type": "I/SigI",
        "value": 9.200
      },
      {
        "type": "Completeness",
        "value": 98.000
      },
      {
        "type": "Redundancy",
        "value": 3.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.490,2.450],
      "number_observations_unique": 932,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.139
        },
        {
          "type": "R(meas)",
          "value": 1.358
        },
        {
          "type": "R(pim)",
          "value": 0.725
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.619
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.490],
      "number_observations_unique": 926,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.004
        },
        {
          "type": "R(meas)",
          "value": 1.189
        },
        {
          "type": "R(pim)",
          "value": 0.624
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.649
        }
      ]
    },
    {
      "resolution_limits": [2.590,2.540],
      "number_observations_unique": 916,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.856
        },
        {
          "type": "R(meas)",
          "value": 1.010
        },
        {
          "type": "R(pim)",
          "value": 0.526
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.777
        }
      ]
    },
    {
      "resolution_limits": [2.640,2.590],
      "number_observations_unique": 909,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.860
        },
        {
          "type": "R(meas)",
          "value": 1.006
        },
        {
          "type": "R(pim)",
          "value": 0.512
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.730
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.640],
      "number_observations_unique": 923,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.801
        },
        {
          "type": "R(meas)",
          "value": 0.943
        },
        {
          "type": "R(pim)",
          "value": 0.488
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.767
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.700],
      "number_observations_unique": 907,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.645
        },
        {
          "type": "R(meas)",
          "value": 0.760
        },
        {
          "type": "R(pim)",
          "value": 0.393
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.829
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.760],
      "number_observations_unique": 932,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.565
        },
        {
          "type": "R(meas)",
          "value": 0.673
        },
        {
          "type": "R(pim)",
          "value": 0.357
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.836
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.830],
      "number_observations_unique": 918,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.514
        },
        {
          "type": "R(meas)",
          "value": 0.605
        },
        {
          "type": "R(pim)",
          "value": 0.311
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.861
        }
      ]
    },
    {
      "resolution_limits": [2.990,2.900],
      "number_observations_unique": 923,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.423
        },
        {
          "type": "R(meas)",
          "value": 0.494
        },
        {
          "type": "R(pim)",
          "value": 0.251
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.915
        }
      ]
    },
    {
      "resolution_limits": [3.090,2.990],
      "number_observations_unique": 930,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.329
        },
        {
          "type": "R(meas)",
          "value": 0.387
        },
        {
          "type": "R(pim)",
          "value": 0.199
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.939
        }
      ]
    },
    {
      "resolution_limits": [3.200,3.090],
      "number_observations_unique": 914,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.248
        },
        {
          "type": "R(meas)",
          "value": 0.291
        },
        {
          "type": "R(pim)",
          "value": 0.149
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.955
        }
      ]
    },
    {
      "resolution_limits": [3.320,3.200],
      "number_observations_unique": 933,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.221
        },
        {
          "type": "R(meas)",
          "value": 0.260
        },
        {
          "type": "R(pim)",
          "value": 0.135
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 3.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [3.480,3.320],
      "number_observations_unique": 913,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.158
        },
        {
          "type": "R(meas)",
          "value": 0.189
        },
        {
          "type": "R(pim)",
          "value": 0.102
        },
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 3.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.981
        }
      ]
    },
    {
      "resolution_limits": [3.660,3.480],
      "number_observations_unique": 914,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "R(meas)",
          "value": 0.163
        },
        {
          "type": "R(pim)",
          "value": 0.088
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.983
        }
      ]
    },
    {
      "resolution_limits": [3.890,3.660],
      "number_observations_unique": 920,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "R(meas)",
          "value": 0.136
        },
        {
          "type": "R(pim)",
          "value": 0.072
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 3.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.988
        }
      ]
    },
    {
      "resolution_limits": [4.190,3.890],
      "number_observations_unique": 911,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "R(meas)",
          "value": 0.116
        },
        {
          "type": "R(pim)",
          "value": 0.062
        },
        {
          "type": "Completeness",
          "value": 96.200
        },
        {
          "type": "Redundancy",
          "value": 3.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [4.610,4.190],
      "number_observations_unique": 905,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "R(meas)",
          "value": 0.089
        },
        {
          "type": "R(pim)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 95.000
        },
        {
          "type": "Redundancy",
          "value": 3.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [5.280,4.610],
      "number_observations_unique": 923,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "R(meas)",
          "value": 0.083
        },
        {
          "type": "R(pim)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 97.900
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [6.650,5.280],
      "number_observations_unique": 951,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "R(pim)",
          "value": 0.041
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 3.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.650],
      "number_observations_unique": 971,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.051
        },
        {
          "type": "R(meas)",
          "value": 0.060
        },
        {
          "type": "R(pim)",
          "value": 0.030
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 3.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.429	6.650	2.490
R(merge)	0.1210	0.0510	1.0040
R(meas)	0.1430	0.0600	1.1890
R(pim)	0.0750	0.0300	0.6240
CC(1/2)	-	0.998	0.649
Completeness [%]	98.0	97.8	98.7
Multiplicity	3.6	3.5	3.6

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

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	6.650	0.0510	0.0600	0.0300	0.998	97.8	3.5
6.650	-	5.280	0.0650	0.0770	0.0410	0.991	98.3	3.6
5.280	-	4.610	0.0700	0.0830	0.0440	0.987	97.9	3.6
4.610	-	4.190	0.0740	0.0890	0.0490	0.991	95.0	3.3
4.190	-	3.890	0.0970	0.1160	0.0620	0.986	96.2	3.7
3.890	-	3.660	0.1140	0.1360	0.0720	0.988	97.7	3.9
3.660	-	3.480	0.1360	0.1630	0.0880	0.983	98.1	3.7
3.480	-	3.320	0.1580	0.1890	0.1020	0.981	97.4	3.4
3.320	-	3.200	0.2210	0.2600	0.1350	0.966	98.4	3.8
3.200	-	3.090	0.2480	0.2910	0.1490	0.955	98.0	3.9
3.090	-	2.990	0.3290	0.3870	0.1990	0.939	99.3	3.9
2.990	-	2.900	0.4230	0.4940	0.2510	0.915	98.8	3.9
2.900	-	2.830	0.5140	0.6050	0.3110	0.861	98.7	3.7
2.830	-	2.760	0.5650	0.6730	0.3570	0.836	98.5	3.4
2.760	-	2.700	0.6450	0.7600	0.3930	0.829	97.9	3.7
2.700	-	2.640	0.8010	0.9430	0.4880	0.767	98.7	3.7
2.640	-	2.590	0.8600	1.0060	0.5120	0.730	98.5	3.7
2.590	-	2.540	0.8560	1.0100	0.5260	0.777	98.5	3.6
2.540	-	2.490	1.0040	1.1890	0.6240	0.649	98.7	3.6
2.490	-	2.450	1.1390	1.3580	0.7250	0.619	98.4	3.4