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

Data quality metrics extracted from 7u0t.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": "c867167b5d11d2acf0bb58c9ad093d06",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 156.10,
    "b": 33.30,
    "c": 64.35,
    "alpha": 90.00,
    "beta": 103.78,
    "gamma": 90.00
  },
  "wavelengths": [0.97872],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [31.670,2.450],
    "number_observations": 42156,
    "number_observations_unique": 11961,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.071
      },
      {
        "type": "R(meas)",
        "value": 0.084
      },
      {
        "type": "I/SigI",
        "value": 13.220
      },
      {
        "type": "Completeness",
        "value": 97.800
      },
      {
        "type": "Redundancy",
        "value": 3.524
      },
      {
        "type": "CC(1/2)",
        "value": 0.997
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.510,2.450],
      "number_observations_unique": 757,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.370
        },
        {
          "type": "R(meas)",
          "value": 0.458
        },
        {
          "type": "I/SigI",
          "value": 2.640
        },
        {
          "type": "Completeness",
          "value": 85.000
        },
        {
          "type": "Redundancy",
          "value": 2.683
        },
        {
          "type": "CC(1/2)",
          "value": 0.836
        }
      ]
    },
    {
      "resolution_limits": [2.580,2.510],
      "number_observations_unique": 836,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.379
        },
        {
          "type": "R(meas)",
          "value": 0.463
        },
        {
          "type": "I/SigI",
          "value": 2.680
        },
        {
          "type": "Completeness",
          "value": 92.400
        },
        {
          "type": "Redundancy",
          "value": 2.928
        },
        {
          "type": "CC(1/2)",
          "value": 0.827
        }
      ]
    },
    {
      "resolution_limits": [2.660,2.580],
      "number_observations_unique": 818,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.315
        },
        {
          "type": "R(meas)",
          "value": 0.374
        },
        {
          "type": "I/SigI",
          "value": 3.780
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.419
        },
        {
          "type": "CC(1/2)",
          "value": 0.896
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.660],
      "number_observations_unique": 815,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.277
        },
        {
          "type": "R(meas)",
          "value": 0.325
        },
        {
          "type": "I/SigI",
          "value": 4.700
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.687
        },
        {
          "type": "CC(1/2)",
          "value": 0.928
        }
      ]
    },
    {
      "resolution_limits": [2.830,2.740],
      "number_observations_unique": 786,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.222
        },
        {
          "type": "R(meas)",
          "value": 0.260
        },
        {
          "type": "I/SigI",
          "value": 5.650
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.749
        },
        {
          "type": "CC(1/2)",
          "value": 0.961
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.830],
      "number_observations_unique": 777,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.198
        },
        {
          "type": "R(meas)",
          "value": 0.232
        },
        {
          "type": "I/SigI",
          "value": 6.520
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.737
        },
        {
          "type": "CC(1/2)",
          "value": 0.963
        }
      ]
    },
    {
      "resolution_limits": [3.040,2.930],
      "number_observations_unique": 752,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.152
        },
        {
          "type": "R(meas)",
          "value": 0.179
        },
        {
          "type": "I/SigI",
          "value": 8.560
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.698
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    },
    {
      "resolution_limits": [3.160,3.040],
      "number_observations_unique": 693,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "R(meas)",
          "value": 0.144
        },
        {
          "type": "I/SigI",
          "value": 9.750
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.745
        },
        {
          "type": "CC(1/2)",
          "value": 0.986
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.160],
      "number_observations_unique": 709,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "R(meas)",
          "value": 0.109
        },
        {
          "type": "I/SigI",
          "value": 12.880
        },
        {
          "type": "Completeness",
          "value": 99.300
        },
        {
          "type": "Redundancy",
          "value": 3.688
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [3.460,3.300],
      "number_observations_unique": 655,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "R(meas)",
          "value": 0.090
        },
        {
          "type": "I/SigI",
          "value": 15.380
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 3.718
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [3.650,3.460],
      "number_observations_unique": 618,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.066
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "I/SigI",
          "value": 18.000
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.668
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [3.870,3.650],
      "number_observations_unique": 583,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "R(meas)",
          "value": 0.069
        },
        {
          "type": "I/SigI",
          "value": 19.230
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.645
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [4.140,3.870],
      "number_observations_unique": 566,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "R(meas)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 22.820
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 3.657
        },
        {
          "type": "CC(1/2)",
          "value": 0.996
        }
      ]
    },
    {
      "resolution_limits": [4.470,4.140],
      "number_observations_unique": 519,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 26.540
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 3.634
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [4.900,4.470],
      "number_observations_unique": 498,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 27.110
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 3.592
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [5.480,4.900],
      "number_observations_unique": 437,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "R(meas)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 25.460
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 3.565
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [6.330,5.480],
      "number_observations_unique": 395,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 22.880
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 3.570
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [7.750,6.330],
      "number_observations_unique": 331,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 26.790
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 3.486
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [10.960,7.750],
      "number_observations_unique": 270,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 32.080
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 3.315
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [31.670,10.960],
      "number_observations_unique": 146,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 32.850
        },
        {
          "type": "Completeness",
          "value": 90.700
        },
        {
          "type": "Redundancy",
          "value": 3.041
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    }
  ]

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	31.670	31.670	2.580
High resolution limit [Å]	2.450	10.960	2.510
R(merge)	0.0710	0.0260	0.3790
R(meas)	0.0840	0.0310	0.4630
CC(1/2)	0.997	0.998	0.827
Completeness [%]	97.8	90.7	92.4
Multiplicity	3.5	3.0	2.9
Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	CC(1/2)	Completeness [%]	Multiplicity
31.670	-	10.960	0.0260	0.0310	0.998	90.7	3.0
10.960	-	7.750	0.0310	0.0370	0.998	98.9	3.3
7.750	-	6.330	0.0350	0.0420	0.998	98.8	3.5
6.330	-	5.480	0.0440	0.0520	0.997	99.7	3.6
5.480	-	4.900	0.0400	0.0470	0.997	99.1	3.6
4.900	-	4.470	0.0380	0.0450	0.997	100.0	3.6
4.470	-	4.140	0.0390	0.0460	0.997	99.0	3.6
4.140	-	3.870	0.0460	0.0550	0.996	98.8	3.7
3.870	-	3.650	0.0590	0.0690	0.994	99.0	3.6
3.650	-	3.460	0.0660	0.0770	0.993	99.7	3.7
3.460	-	3.300	0.0770	0.0900	0.992	99.2	3.7
3.300	-	3.160	0.0930	0.1090	0.991	99.3	3.7
3.160	-	3.040	0.1230	0.1440	0.986	99.9	3.7
3.040	-	2.930	0.1520	0.1790	0.976	99.7	3.7
2.930	-	2.830	0.1980	0.2320	0.963	100.0	3.7
2.830	-	2.740	0.2220	0.2600	0.961	99.6	3.7
2.740	-	2.660	0.2770	0.3250	0.928	99.8	3.7
2.660	-	2.580	0.3150	0.3740	0.896	99.4	3.4
2.580	-	2.510	0.3790	0.4630	0.827	92.4	2.9
2.510	-	2.450	0.3700	0.4580	0.836	85.0	2.7