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

Data quality metrics extracted from 5lxu.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": "882e5287dddaa82fd41edf562540029b",
  "space_group_name": "P 1 2 1",
  "unit_cell": {
    "a": 42.16,
    "b": 32.83,
    "c": 53.76,
    "alpha": 90.00,
    "beta": 98.61,
    "gamma": 90.00
  },
  "wavelengths": [0.97886],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [42.,2.140],
    "number_observations_unique": 13640,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.032
      },
      {
        "type": "I/SigI",
        "value": 13.480
      },
      {
        "type": "Completeness",
        "value": 86.700
      },
      {
        "type": "Redundancy",
        "value": 1.47
      },
      {
        "type": "CC(1/2)",
        "value": 0.999
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.220,2.140],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.452
        },
        {
          "type": "I/SigI",
          "value": 1.590
        },
        {
          "type": "Completeness",
          "value": 54.900
        },
        {
          "type": "Redundancy",
          "value": 0.88
        },
        {
          "type": "CC(1/2)",
          "value": 0.651
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.220],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.282
        },
        {
          "type": "I/SigI",
          "value": 2.590
        },
        {
          "type": "Completeness",
          "value": 72.900
        },
        {
          "type": "CC(1/2)",
          "value": 0.829
        }
      ]
    },
    {
      "resolution_limits": [2.410,2.310],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.211
        },
        {
          "type": "I/SigI",
          "value": 3.700
        },
        {
          "type": "Completeness",
          "value": 93.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.912
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.410],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.139
        },
        {
          "type": "I/SigI",
          "value": 5.110
        },
        {
          "type": "Completeness",
          "value": 93.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.962
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.540],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "I/SigI",
          "value": 7.160
        },
        {
          "type": "Completeness",
          "value": 91.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.977
        }
      ]
    },
    {
      "resolution_limits": [2.900,2.700],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.063
        },
        {
          "type": "I/SigI",
          "value": 9.880
        },
        {
          "type": "Completeness",
          "value": 93.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [3.200,2.900],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 14.440
        },
        {
          "type": "Completeness",
          "value": 91.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [3.660,3.200],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 21.080
        },
        {
          "type": "Completeness",
          "value": 91.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [4.610,3.660],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 29.140
        },
        {
          "type": "Completeness",
          "value": 94.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.998
        }
      ]
    },
    {
      "resolution_limits": [42.,4.610],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "I/SigI",
          "value": 32.790
        },
        {
          "type": "Completeness",
          "value": 91.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	42.000	42.000	2.310
High resolution limit [Å]	2.140	4.610	2.220
R(merge)	0.0320	0.0190	0.2820
CC(1/2)	0.999	0.999	0.829
Completeness [%]	86.7	91.6	72.9
Multiplicity	1.5	-	-

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

Resolution [Å]			R(merge)	CC(1/2)	Completeness [%]	Multiplicity
42.000	-	4.610	0.0190	0.999	91.6	-
4.610	-	3.660	0.0200	0.998	94.4	-
3.660	-	3.200	0.0280	0.998	91.5	-
3.200	-	2.900	0.0420	0.998	91.8	-
2.900	-	2.700	0.0630	0.992	93.6	-
2.700	-	2.540	0.0970	0.977	91.1	-
2.540	-	2.410	0.1390	0.962	93.3	-
2.410	-	2.310	0.2110	0.912	93.3	-
2.310	-	2.220	0.2820	0.829	72.9	-
2.220	-	2.140	0.4520	0.651	54.9	0.9